REMARK Name = BDB015309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.467 -0.599 -0.983 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -7.087 -0.404 -0.989 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -6.490 0.196 -2.224 0.00 0.00 +0.167 C ATOM 4 C LIG 1 -5.233 1.042 -1.944 0.00 0.00 +0.067 C ATOM 5 C LIG 1 -4.261 0.251 -1.106 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -4.790 -0.503 -0.049 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -3.933 -1.269 0.749 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -2.566 -1.313 0.468 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -2.037 -0.539 -0.566 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -2.887 0.243 -1.355 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -6.267 -0.422 0.227 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -9.129 -0.478 -2.020 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -6.120 -0.870 -3.290 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -6.208 -2.169 -2.853 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -6.490 -2.307 -1.889 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.699 -0.570 -4.407 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.688 -3.305 -3.584 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -5.478 -4.437 -2.594 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -6.369 -5.524 -2.517 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -6.167 -6.511 -1.541 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.112 -6.410 -0.633 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.237 -5.329 -0.699 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.506 -5.686 -3.497 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -7.865 -4.399 -4.237 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -4.415 -4.351 -1.675 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -6.607 -3.703 -4.746 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 8 27 ATOM 27 O LIG 1 -1.811 -2.095 1.298 0.00 0.00 -0.487 OA BRANCH 27 28 ATOM 28 C LIG 1 -0.816 -2.890 0.643 0.00 0.00 +0.264 C BRANCH 28 29 ATOM 29 C LIG 1 0.597 -2.408 0.899 0.00 0.00 -0.010 A ATOM 30 C LIG 1 0.921 -1.595 1.994 0.00 0.00 +0.008 A ATOM 31 C LIG 1 2.248 -1.228 2.241 0.00 0.00 +0.013 A ATOM 32 C LIG 1 3.279 -1.672 1.402 0.00 0.00 +0.037 A ATOM 33 C LIG 1 2.962 -2.500 0.316 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.633 -2.859 0.067 0.00 0.00 +0.008 A BRANCH 32 35 ATOM 35 C LIG 1 4.687 -1.296 1.733 0.00 0.00 +0.244 C ATOM 36 N LIG 1 5.613 -1.429 0.716 0.00 0.00 -0.307 N ATOM 37 H LIG 1 5.271 -1.482 -0.229 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 4.973 -0.885 2.857 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 7.028 -1.143 0.906 0.00 0.00 +0.093 C ATOM 40 C LIG 1 7.915 -2.047 0.042 0.00 0.00 +0.131 C ATOM 41 N LIG 1 8.924 -1.183 -0.543 0.00 0.00 -0.287 N ATOM 42 C LIG 1 9.957 -1.726 -1.276 0.00 0.00 +0.237 C ATOM 43 O LIG 1 10.030 -2.946 -1.465 0.00 0.00 -0.274 OA ATOM 44 C LIG 1 8.838 0.167 0.007 0.00 0.00 +0.164 C ATOM 45 C LIG 1 7.383 0.281 0.455 0.00 0.00 +0.055 C BRANCH 44 46 ATOM 46 C LIG 1 9.794 0.351 1.208 0.00 0.00 +0.234 C ATOM 47 N LIG 1 10.055 1.668 1.509 0.00 0.00 -0.307 N ATOM 48 H LIG 1 9.574 2.413 1.025 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 10.259 -0.593 1.837 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 10.929 2.057 2.607 0.00 0.00 +0.103 C ATOM 51 C LIG 1 11.786 3.265 2.260 0.00 0.00 -0.024 A ATOM 52 C LIG 1 12.362 3.997 3.319 0.00 0.00 -0.042 A ATOM 53 C LIG 1 13.184 5.099 3.045 0.00 0.00 +0.004 A ATOM 54 C LIG 1 13.444 5.472 1.728 0.00 0.00 +0.000 A ATOM 55 C LIG 1 12.911 4.732 0.676 0.00 0.00 +0.000 A ATOM 56 C LIG 1 12.195 3.502 4.731 0.00 0.00 +0.035 C ATOM 57 C LIG 1 10.802 2.955 5.029 0.00 0.00 +0.007 C ATOM 58 C LIG 1 12.095 3.629 0.940 0.00 0.00 +0.006 A ATOM 59 C LIG 1 10.051 2.378 3.829 0.00 0.00 +0.027 C ENDBRANCH 47 50 ENDBRANCH 44 46 BRANCH 42 60 ATOM 60 C LIG 1 11.033 -0.781 -1.863 0.00 0.00 +0.164 C BRANCH 60 61 ATOM 61 N LIG 1 12.318 -1.347 -1.455 0.00 0.00 -0.302 N ATOM 62 H LIG 1 12.384 -2.361 -1.457 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 13.227 -0.615 -0.721 0.00 0.00 +0.230 C ATOM 64 O LIG 1 13.068 0.579 -0.472 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 C LIG 1 14.460 -1.418 -0.255 0.00 0.00 +0.137 C ATOM 66 C LIG 1 14.090 -2.244 0.973 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 67 N LIG 1 15.574 -0.509 0.094 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 15.166 0.284 0.599 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 16.231 0.009 -1.101 0.00 0.00 +0.101 C ENDBRANCH 65 67 ENDBRANCH 63 65 ENDBRANCH 60 61 BRANCH 60 70 ATOM 70 C LIG 1 10.931 -0.601 -3.411 0.00 0.00 -0.011 C ATOM 71 C LIG 1 12.037 0.369 -3.885 0.00 0.00 +0.013 C ATOM 72 C LIG 1 9.570 0.022 -3.779 0.00 0.00 +0.013 C ATOM 73 C LIG 1 11.091 -1.927 -4.181 0.00 0.00 +0.013 C ENDBRANCH 60 70 ENDBRANCH 42 60 ENDBRANCH 36 39 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 8 27 BRANCH 1 74 ATOM 74 C LIG 1 -9.183 -0.958 0.357 0.00 0.00 +0.164 C BRANCH 74 76 ATOM 75 C LIG 1 -10.189 1.269 0.704 0.00 0.00 +0.234 C ATOM 76 N LIG 1 -10.353 -0.075 0.447 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -11.173 -0.362 -0.067 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -9.071 1.751 0.920 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -11.479 2.138 0.743 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 C LIG 1 -12.233 2.357 -0.608 0.00 0.00 -0.011 C ATOM 81 C LIG 1 -11.301 2.924 -1.696 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -12.871 1.052 -1.130 0.00 0.00 +0.013 C ATOM 83 C LIG 1 -13.389 3.361 -0.381 0.00 0.00 +0.013 C ENDBRANCH 79 80 BRANCH 79 85 ATOM 84 C LIG 1 -11.347 3.801 2.594 0.00 0.00 +0.230 C ATOM 85 N LIG 1 -11.040 3.418 1.306 0.00 0.00 -0.302 N ATOM 86 H LIG 1 -10.174 3.777 0.923 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 -12.132 3.185 3.312 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C LIG 1 -10.591 5.072 3.059 0.00 0.00 +0.137 C ATOM 89 C LIG 1 -9.386 4.621 3.884 0.00 0.00 +0.034 C BRANCH 88 90 ATOM 90 N LIG 1 -11.541 5.941 3.779 0.00 0.00 -0.306 NA ATOM 91 H LIG 1 -11.969 5.380 4.522 0.00 0.00 +0.123 HD BRANCH 90 93 ATOM 92 C LIG 1 -10.472 8.133 3.283 0.00 0.00 +0.020 C ATOM 93 C LIG 1 -10.972 7.162 4.342 0.00 0.00 +0.078 C ENDBRANCH 90 93 ENDBRANCH 88 90 ENDBRANCH 84 88 ENDBRANCH 79 85 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 94 ATOM 94 C LIG 1 -9.584 -2.468 0.475 0.00 0.00 -0.011 C ATOM 95 C LIG 1 -10.402 -2.684 1.768 0.00 0.00 +0.013 C ATOM 96 C LIG 1 -10.427 -2.962 -0.718 0.00 0.00 +0.013 C ATOM 97 C LIG 1 -8.332 -3.361 0.571 0.00 0.00 +0.013 C ENDBRANCH 74 94 ENDBRANCH 1 74 TORSDOF 23